4-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol

• ChemBase编号: 329497
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(c1ccc(cc1)O)O)CC
• Canonical SMILES: CCc1cc(NCC(c2ccc(cc2)O)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H22N4O2/c1-4-14-9-17(22-18(20-14)11(2)12(3)21-22)19-10-16(24)13-5-7-15(23)8-6-13/h5-9,16,19,23-24H,4,10H2,1-3H3
• InChIKey: FNCPQOCAKFBAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• IUPAC传统名: 4-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-hydroxyethyl]phenol
• 别名: 4-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.471605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4819455
• LogD (pH = 7.4): 2.4786623
• Log P: 2.4823122
• 摩尔折射率: 104.6278 cm^3
• 极化性: 35.14703 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.81
• LOG S: -3.4
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5